4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]butanamide

C8H11BrN4O2 — CID 136956165

IUPAC4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]butanamide
SMILESNC(=O)CCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrN4O2/c9-6-7(12-4-13-8(6)15)11-3-1-2-5(10)14/h4H,1-3H2,(H2,10,14)(H2,11,12,13,15)
InChIKeyMQLAMBJOBSKRBK-UHFFFAOYSA-N
MW275.11 g/mol
LogP0.21
Rot. Bonds5

About 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]butanamide

4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]butanamide (PubChem CID 136956165) has the molecular formula C8H11BrN4O2 and a molecular weight of 275.11 g/mol. Its IUPAC name is 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]butanamide.

Molecular Properties

Compound Name4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]butanamide
PubChem CID136956165
Molecular FormulaC8H11BrN4O2
Molecular Weight275.11 g/mol
Exact Mass274.01
IUPAC Name4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]butanamide
SMILESNC(=O)CCCNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H11BrN4O2/c9-6-7(12-4-13-8(6)15)11-3-1-2-5(10)14/h4H,1-3H2,(H2,10,14)(H2,11,12,13,15)
InChIKeyMQLAMBJOBSKRBK-UHFFFAOYSA-N
XLogP0.21
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.11
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]butanamide?
The IUPAC name of 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]butanamide (CID 136956165) is 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]butanamide.
What is the SMILES notation for 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]butanamide?
The canonical SMILES for 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]butanamide is NC(=O)CCCNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]butanamide?
The InChIKey is MQLAMBJOBSKRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN4O2/c9-6-7(12-4-13-8(6)15)11-3-1-2-5(10)14/h4H,1-3H2,(H2,10,14)(H2,11,12,13,15).
What are the key properties of 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]butanamide?
4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]butanamide has a molecular weight of 275.11 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)amino]butanamide is sourced from PubChem (CID 136956165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).